CAS RN: 947249-44-7
methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)nicotinate
- Product code: SSC-209895
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | >95% | 0 Out of Stock | Shanghai | Inquiry |
947249-44-7 / methyl 2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
Basic Information
CAS
947249-44-7
Multi CAS
No
Molecular Formula
BC13H19N2O4
Molecular Weight
278.110000
Exact Mass
278.143787
InChI
InChI=1S/C13H19BN2O4/c1-12(2)13(3,4)20-14(19-12)8-6-9(11(17)18-5)10(15)16-7-8/h6-7H,1-5H3,(H2,15,16)
InChIKey
CCGFBYOYKYWINY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
75.7
TPSA
83.67
LogP / Solubility
WLOGP
0.75
MLOGP
0.67
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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